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CHEMBLOCK-ZINC03831216

 MMsINC code: MMs00540408
Type: Neutral
Formula: C20H26O2
SMILES:   OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C#C
InChI:   InChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -4.8675  SlogP: 3.49251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144996  Sterimol/B1: 2.46591  Sterimol/B2: 3.6572  Sterimol/B3: 4.8762
  Sterimol/B4: 4.9163  Sterimol/L: 14.1298 
 
 Surface and Volume Properties
  Accessible surface: 506.531  Positive charged surface: 334.911  Negative charged surface: 171.619  Volume: 308.625
  Hydrophobic surface: 406.727  Hydrophilic surface: 99.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.